GENERAL INFO

Title: 000261302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -800.798420304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6788 0.7444 1.7951 2.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1363 -95.1929 -112.3820 9.7754 1.5273 -6.3842

JOB |

Energies

Energy Value Units
SCF Done: -800.798431094 Eh
Zero-point correction 0.254809 Eh
Thermal correction to Energy 0.269388 Eh
Thermal correction to Enthalpy 0.270332 Eh
Thermal correction to Gibbs Free Energy 0.211988 Eh
Sum of electronic and zero-point Energies -800.543622 Eh
Sum of electronic and thermal Energies -800.529043 Eh
Sum of electronic and thermal Enthalpies -800.528099 Eh
Sum of electronic and thermal Free Energies -800.586443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6915 -0.0337 -1.9326 2.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3847 -94.7210 -114.3034 -9.3944 -6.1353 2.0583

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